1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

C8H9F6N2O+ — CID 87104876

IUPAC1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESCc1n(C(F)(F)C(F)OC(F)(F)F)cc[n+]1C
InChIInChI=1S/C8H9F6N2O/c1-5-15(2)3-4-16(5)7(10,11)6(9)17-8(12,13)14/h3-4,6H,1-2H3/q+1
InChIKeyRYHOJGHLFOTMOX-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.00
Rot. Bonds3

About 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium

1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (PubChem CID 87104876) has the molecular formula C8H9F6N2O+ and a molecular weight of 263.16 g/mol. Its IUPAC name is 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
PubChem CID87104876
Molecular FormulaC8H9F6N2O+
Molecular Weight263.16 g/mol
Exact Mass263.06
IUPAC Name1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium
SMILESCc1n(C(F)(F)C(F)OC(F)(F)F)cc[n+]1C
InChIInChI=1S/C8H9F6N2O/c1-5-15(2)3-4-16(5)7(10,11)6(9)17-8(12,13)14/h3-4,6H,1-2H3/q+1
InChIKeyRYHOJGHLFOTMOX-UHFFFAOYSA-N
XLogP2.00
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium (CID 87104876) is 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is Cc1n(C(F)(F)C(F)OC(F)(F)F)cc[n+]1C.
What is the InChIKey of 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
The InChIKey is RYHOJGHLFOTMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N2O/c1-5-15(2)3-4-16(5)7(10,11)6(9)17-8(12,13)14/h3-4,6H,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium?
1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium has a molecular weight of 263.16 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazol-1-ium is sourced from PubChem (CID 87104876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).